open shel systems

[Mohamed Madjet]

Hi Alexey,

I am doing calculations on open shell systems. As I am using cp2k to perform the MD I used also  nano-qmflows to compute the energies and couplings.

In the current version of qmflows and for open systems, one can compute overlaps/couplings for both alpha and beta orbitals (spin up and spin down).

Now I have two files for the hamiltonians, one for alpha and the second for beta.

I want to study for example the relaxation of the spin up after excitation,

I assume I have a system with 7 electrons

[1,-1,2,-2,3,-3,4]

I consider the following excitation:

homo_alpha --> lumo_alpha+5 for example and in the namd.py file

In the namd.py, I defined

---------

from PYXAID import *
import os

#############################################################################################
# Input section: Here everything can be defined in programable way, not just in strict format
#############################################################################################

params = {}

# Define general control parameters (file names, directories, etc.)
# Path to Hamiltonians
# These paths must direct to the folder that contains the results of
# the step2 calculations (Ham_ and (optinally) Hprime_ files) and give
# the prefixes and suffixes of the files to read in
rt = "/alpha_hamiltonians"
params["Ham_re_prefix"] = rt+"0_Ham_"
params["Ham_re_suffix"] = "_re"
params["Ham_im_prefix"] = rt+"0_Ham_" params["Ham_im_suffix"] = "_im"

If I define the excitation for the electron with spin up only:

params["states"]= []

params["active_space"] = range(2,10)
params["states"].append(["S0",[3,4,]])
params["states"].append(["S1",[3,5]])
params["states"].append(["S2",[3,6]])
params["states"].append(["S3",[3,7]])
params["states"].append(["S4",[3,8]])

params["states"].append(["S4",[3,9]])

When I use this, I get wrong results ( I am using pyxaid).

Any  comments on what could be the problem ?

Thank you

Mohamed

[Alexey Akimov]

Hi Mohamed,

What does "wrong results" mean? How do you know it is wrong? What do you expect the results should be?

On the definition - have you tried defining your states something like [3,-3, 4], [3,-3,5], etc?

Best,

Alexey